2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one

C16H11Cl2N3O — CID 14423222

IUPAC2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
SMILESO=c1c2c(n(-c3ccc(Cl)c(Cl)c3)c3nccnc13)CCC2
InChIInChI=1S/C16H11Cl2N3O/c17-11-5-4-9(8-12(11)18)21-13-3-1-2-10(13)15(22)14-16(21)20-7-6-19-14/h4-8H,1-3H2
InChIKeyGTYNLUYLVAHRSP-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.58
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one

2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one (PubChem CID 14423222) has the molecular formula C16H11Cl2N3O and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
PubChem CID14423222
Molecular FormulaC16H11Cl2N3O
Molecular Weight332.19 g/mol
Exact Mass331.03
IUPAC Name2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
SMILESO=c1c2c(n(-c3ccc(Cl)c(Cl)c3)c3nccnc13)CCC2
InChIInChI=1S/C16H11Cl2N3O/c17-11-5-4-9(8-12(11)18)21-13-3-1-2-10(13)15(22)14-16(21)20-7-6-19-14/h4-8H,1-3H2
InChIKeyGTYNLUYLVAHRSP-UHFFFAOYSA-N
XLogP3.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one (CID 14423222) is 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one is O=c1c2c(n(-c3ccc(Cl)c(Cl)c3)c3nccnc13)CCC2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
The InChIKey is GTYNLUYLVAHRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O/c17-11-5-4-9(8-12(11)18)21-13-3-1-2-10(13)15(22)14-16(21)20-7-6-19-14/h4-8H,1-3H2.
What are the key properties of 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one has a molecular weight of 332.19 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one is sourced from PubChem (CID 14423222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).